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The Journal of Open Source Software

QMCTorch: a PyTorch Implementation of Real-Space Quantum Monte Carlo Simulations of Molecular Systems

Nicolas Renaud

Published Nov 21, 2023• 0 citations
Publisher

Abstract

Renaud, N., (2023). QMCTorch: a PyTorch Implementation of Real-Space Quantum Monte Carlo Simulations of Molecular Systems. Journal of Open Source Software, 8(91), 5472, https://doi.org/10.21105/joss.05472

DOI
10.21105/joss.05472

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Renaud, N., (2023). QMCTorch: a PyTorch Implementation of Real-Space Quantum Monte Carlo Simulations of Molecular Systems. Journal of Open Source Software, 8(91), 5472, https://doi.org/10.21105/joss.05472
In this paper, we present results obtained using QMCTorch, a modular framework for real-space Quantum Monte Carlo (QMC) simulations of small molecular systems. Built on the popular deep learning library PyTorch, QMCTorch is GPU-native and enables the integration of machine learning-inspired components into the wave function ansatz, such as neural network backflow transformations and Jastrow factors, while leveraging efficient optimization algorithms. QMCTorch interfaces with two widely used quantum chemistry packages - PySCF and ADF - which provide initial values for the atomic orbital exponents and molecular orbital coefficients. In this study, we present wavefunction optimizations for four molecules: H2H_2H2​, LiHLiHLiH, Li2Li_2Li2​, and COCOCO, using various wavefunction ansätze. We also compute their dissociation energy curves and the corresponding interatomic forces along these curves. Our results show good agreement with baseline calculations, recovering a significant portion of the correlation energy. QMCTorch provides a modular and extendable platform for rapidly prototyping new wavefunction ansätze, evaluating their performance, and analyzing optimization outcomes.
QMCPACK is an open source quantum Monte Carlo package for ab initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum Monte Carlo algorithms include variational, diffusion, and reptation Monte Carlo. QMCPACK uses Slater-Jastrow type trial wavefunctions in conjunction with a sophisticated optimizer capable of optimizing tens of thousands of parameters. The orbital space auxiliary-field quantum Monte Carlo method is also implemented, enabling cross validation between different highly accurate methods. The code is specifically optimized for calculations with large numbers of electrons on the latest high performance computing architectures, including multicore central processing unit and graphical processing unit systems. We detail the program's capabilities, outline its structure, and give examples of its use in current research calculations. The package is available at http://qmcpack.org.